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Molecule
Fluridone
CAS: 59756-60-4 · C19H14F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59756-60-4
- Molecular Formula
- C19H14F3NO
- Molecular Mass
- 329.32 g/mol
Identifiers
CAS Registry Number
59756-60-4
SMILES
Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1
InChI Key
YWBVHLJPRPCRSD-UHFFFAOYSA-N
InChI
InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3
Names and Synonyms
- Fluridone Synonym
- 4(1H)-Pyridinone, 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]- Synonym
- 1-Methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]-4(1H)-pyridinone Synonym
- EL 171 Synonym
- Fluridone Synonym
- Sonar Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.32 g/mol | CAS Common Chemistry |
| 329.32099999999997 g/mol | RDKit | |
| 329.321 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fluridone | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=CN(C=C1C=2C=CC=C(C2)C(F)(F)F)C)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YWBVHLJPRPCRSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | Fluridone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 4.738100000000003 | RDKit |
| 4.7381 | RDKit | |
| Molar Refractivity | 87.55700000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1053 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 329.102748728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 329.32 g/mol. Edit any field — others recompute live.
